Information card for entry 2207330

Structure parameters

• Chemical name: 2-Methyl-N,N'-bis[2-(methylsulfanyl)ethyl]-2-(2-pyridyl)-N,N'-ditosylpropane- 1,3-diamine
• Formula: C29 H39 N3 O4 S4
• Calculated formula: C29 H39 N3 O4 S4
• SMILES: S(=O)(=O)(N(CC(c1ncccc1)(C)CN(S(=O)(=O)c1ccc(cc1)C)CCSC)CCSC)c1ccc(cc1)C
• Title of publication: 2-Methyl-<i>N</i>,<i>N</i>'-bis[2-(methylsulfanyl)ethyl]-2-(2-pyridyl)-<i>N</i>,<i>N</i>'-ditosylpropane-1,3-diamine
• Authors of publication: Michels, Janel T.; O'Malley, Briana G.; Klein, Eric L.; Yang, Lei; Grohmann, Andreas; Houser, Robert P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3834 - o3836
• a: 11.446 ± 0.002 Å
• b: 12.166 ± 0.002 Å
• c: 12.584 ± 0.002 Å
• α: 92.881 ± 0.003°
• β: 112.681 ± 0.003°
• γ: 99.595 ± 0.003°
• Cell volume: 1581.5 ± 0.5 ų
• Cell temperature: 97 ± 2 K
• Ambient diffraction temperature: 97 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes